CONFLIST HAM        HAMBK HAM01 HAM+1 

NATOM    HAMBK      0
NATOM    HAM01      72
NATOM    HAM+1      72

IATOM    HAM01 aCB  0
IATOM    HAM01 1HB  1
IATOM    HAM01 2HB  2
IATOM    HAM01 aCG  3
IATOM    HAM01 aND1 4
IATOM    HAM01 aHD1 5
IATOM    HAM01 aCE1 6
IATOM    HAM01 aHE1 7
IATOM    HAM01 aNE2 8
IATOM    HAM01 aCD2 9
IATOM    HAM01 aHD2 10
IATOM    HAM01 bCB  11
IATOM    HAM01 1HB  12
IATOM    HAM01 2HB  13
IATOM    HAM01 bCG  14
IATOM    HAM01 1HG  15
IATOM    HAM01 2HG  16
IATOM    HAM01 bSD  17
IATOM    HAM01 bCE  18
IATOM    HAM01 1HE  19
IATOM    HAM01 2HE  20
IATOM    HAM01 3HE  21
IATOM    HAM01 FE   22
IATOM    HAM01  CHA 23
IATOM    HAM01  CHB 24
IATOM    HAM01  CHC 25
IATOM    HAM01  CHD 26
IATOM    HAM01  N A 27
IATOM    HAM01  C1A 28
IATOM    HAM01  C2A 29
IATOM    HAM01  C3A 30
IATOM    HAM01  C4A 31
IATOM    HAM01  CMA 32
IATOM    HAM01  OMA 33
IATOM    HAM01  N B 34
IATOM    HAM01  C1B 35
IATOM    HAM01  C2B 36
IATOM    HAM01  C3B 37
IATOM    HAM01  C4B 38
IATOM    HAM01  CMB 39
IATOM    HAM01  N C 40
IATOM    HAM01  C1C 41
IATOM    HAM01  C2C 42
IATOM    HAM01  C3C 43
IATOM    HAM01  C4C 44
IATOM    HAM01  CMC 45
IATOM    HAM01  CAC 46
IATOM    HAM01  CBC 47
IATOM    HAM01  N D 48
IATOM    HAM01  C1D 49
IATOM    HAM01  C2D 50
IATOM    HAM01  C3D 51
IATOM    HAM01  C4D 52
IATOM    HAM01  CMD 53
IATOM    HAM01  HHA 54
IATOM    HAM01  HHB 55
IATOM    HAM01  HHC 56
IATOM    HAM01  HHD 57
IATOM    HAM01  HMA 58
IATOM    HAM01 1HMB 59
IATOM    HAM01 2HMB 60
IATOM    HAM01 3HMB 61
IATOM    HAM01 1HMC 62
IATOM    HAM01 2HMC 63
IATOM    HAM01 3HMC 64
IATOM    HAM01  HAC 65
IATOM    HAM01 1HBC 66
IATOM    HAM01 2HBC 67
IATOM    HAM01 3HBC 68
IATOM    HAM01 1HMD 69
IATOM    HAM01 2HMD 70
IATOM    HAM01 3HMD 71
IATOM    HAM+1 aCB  0
IATOM    HAM+1 1HB  1
IATOM    HAM+1 2HB  2
IATOM    HAM+1 aCG  3
IATOM    HAM+1 aND1 4
IATOM    HAM+1 aHD1 5
IATOM    HAM+1 aCE1 6
IATOM    HAM+1 aHE1 7
IATOM    HAM+1 aNE2 8
IATOM    HAM+1 aCD2 9
IATOM    HAM+1 aHD2 10
IATOM    HAM+1 bCB  11
IATOM    HAM+1 1HB  12
IATOM    HAM+1 2HB  13
IATOM    HAM+1 bCG  14
IATOM    HAM+1 1HG  15
IATOM    HAM+1 2HG  16
IATOM    HAM+1 bSD  17
IATOM    HAM+1 bCE  18
IATOM    HAM+1 1HE  19
IATOM    HAM+1 2HE  20
IATOM    HAM+1 3HE  21
IATOM    HAM+1 FE   22
IATOM    HAM+1  CHA 23
IATOM    HAM+1  CHB 24
IATOM    HAM+1  CHC 25
IATOM    HAM+1  CHD 26
IATOM    HAM+1  N A 27
IATOM    HAM+1  C1A 28
IATOM    HAM+1  C2A 29
IATOM    HAM+1  C3A 30
IATOM    HAM+1  C4A 31
IATOM    HAM+1  CMA 32
IATOM    HAM+1  OMA 33
IATOM    HAM+1  N B 34
IATOM    HAM+1  C1B 35
IATOM    HAM+1  C2B 36
IATOM    HAM+1  C3B 37
IATOM    HAM+1  C4B 38
IATOM    HAM+1  CMB 39
IATOM    HAM+1  N C 40
IATOM    HAM+1  C1C 41
IATOM    HAM+1  C2C 42
IATOM    HAM+1  C3C 43
IATOM    HAM+1  C4C 44
IATOM    HAM+1  CMC 45
IATOM    HAM+1  CAC 46
IATOM    HAM+1  CBC 47
IATOM    HAM+1  N D 48
IATOM    HAM+1  C1D 49
IATOM    HAM+1  C2D 50
IATOM    HAM+1  C3D 51
IATOM    HAM+1  C4D 52
IATOM    HAM+1  CMD 53
IATOM    HAM+1  HHA 54
IATOM    HAM+1  HHB 55
IATOM    HAM+1  HHC 56
IATOM    HAM+1  HHD 57
IATOM    HAM+1  HMA 58
IATOM    HAM+1 1HMB 59
IATOM    HAM+1 2HMB 60
IATOM    HAM+1 3HMB 61
IATOM    HAM+1 1HMC 62
IATOM    HAM+1 2HMC 63
IATOM    HAM+1 3HMC 64
IATOM    HAM+1  HAC 65
IATOM    HAM+1 1HBC 66
IATOM    HAM+1 2HBC 67
IATOM    HAM+1 3HBC 68
IATOM    HAM+1 1HMD 69
IATOM    HAM+1 2HMD 70
IATOM    HAM+1 3HMD 71

ATOMNAME HAM01    0 aCB 
ATOMNAME HAM01    1 1HB 
ATOMNAME HAM01    2 2HB 
ATOMNAME HAM01    3 aCG 
ATOMNAME HAM01    4 aND1
ATOMNAME HAM01    5 aHD1
ATOMNAME HAM01    6 aCE1
ATOMNAME HAM01    7 aHE1
ATOMNAME HAM01    8 aNE2
ATOMNAME HAM01    9 aCD2
ATOMNAME HAM01   10 aHD2
ATOMNAME HAM01   11 bCB 
ATOMNAME HAM01   12 1HB 
ATOMNAME HAM01   13 2HB 
ATOMNAME HAM01   14 bCG 
ATOMNAME HAM01   15 1HG 
ATOMNAME HAM01   16 2HG 
ATOMNAME HAM01   17 bSD 
ATOMNAME HAM01   18 bCE 
ATOMNAME HAM01   19 1HE 
ATOMNAME HAM01   20 2HE 
ATOMNAME HAM01   21 3HE 
ATOMNAME HAM01   22 FE  
ATOMNAME HAM01   23  CHA
ATOMNAME HAM01   24  CHB
ATOMNAME HAM01   25  CHC
ATOMNAME HAM01   26  CHD
ATOMNAME HAM01   27  N A
ATOMNAME HAM01   28  C1A
ATOMNAME HAM01   29  C2A
ATOMNAME HAM01   30  C3A
ATOMNAME HAM01   31  C4A
ATOMNAME HAM01   32  CMA
ATOMNAME HAM01   33  OMA
ATOMNAME HAM01   34  N B
ATOMNAME HAM01   35  C1B
ATOMNAME HAM01   36  C2B
ATOMNAME HAM01   37  C3B
ATOMNAME HAM01   38  C4B
ATOMNAME HAM01   39  CMB
ATOMNAME HAM01   40  N C
ATOMNAME HAM01   41  C1C
ATOMNAME HAM01   42  C2C
ATOMNAME HAM01   43  C3C
ATOMNAME HAM01   44  C4C
ATOMNAME HAM01   45  CMC
ATOMNAME HAM01   46  CAC
ATOMNAME HAM01   47  CBC
ATOMNAME HAM01   48  N D
ATOMNAME HAM01   49  C1D
ATOMNAME HAM01   50  C2D
ATOMNAME HAM01   51  C3D
ATOMNAME HAM01   52  C4D
ATOMNAME HAM01   53  CMD
ATOMNAME HAM01   54  HHA
ATOMNAME HAM01   55  HHB
ATOMNAME HAM01   56  HHC
ATOMNAME HAM01   57  HHD
ATOMNAME HAM01   58  HMA
ATOMNAME HAM01   59 1HMB
ATOMNAME HAM01   60 2HMB
ATOMNAME HAM01   61 3HMB
ATOMNAME HAM01   62 1HMC
ATOMNAME HAM01   63 2HMC
ATOMNAME HAM01   64 3HMC
ATOMNAME HAM01   65  HAC
ATOMNAME HAM01   66 1HBC
ATOMNAME HAM01   67 2HBC
ATOMNAME HAM01   68 3HBC
ATOMNAME HAM01   69 1HMD
ATOMNAME HAM01   70 2HMD
ATOMNAME HAM01   71 3HMD
ATOMNAME HAM+1    0 aCB 
ATOMNAME HAM+1    1 1HB 
ATOMNAME HAM+1    2 2HB 
ATOMNAME HAM+1    3 aCG 
ATOMNAME HAM+1    4 aND1
ATOMNAME HAM+1    5 aHD1
ATOMNAME HAM+1    6 aCE1
ATOMNAME HAM+1    7 aHE1
ATOMNAME HAM+1    8 aNE2
ATOMNAME HAM+1    9 aCD2
ATOMNAME HAM+1   10 aHD2
ATOMNAME HAM+1   11 bCB 
ATOMNAME HAM+1   12 1HB 
ATOMNAME HAM+1   13 2HB 
ATOMNAME HAM+1   14 bCG 
ATOMNAME HAM+1   15 1HG 
ATOMNAME HAM+1   16 2HG 
ATOMNAME HAM+1   17 bSD 
ATOMNAME HAM+1   18 bCE 
ATOMNAME HAM+1   19 1HE 
ATOMNAME HAM+1   20 2HE 
ATOMNAME HAM+1   21 3HE 
ATOMNAME HAM+1   22 FE  
ATOMNAME HAM+1   23  CHA
ATOMNAME HAM+1   24  CHB
ATOMNAME HAM+1   25  CHC
ATOMNAME HAM+1   26  CHD
ATOMNAME HAM+1   27  N A
ATOMNAME HAM+1   28  C1A
ATOMNAME HAM+1   29  C2A
ATOMNAME HAM+1   30  C3A
ATOMNAME HAM+1   31  C4A
ATOMNAME HAM+1   32  CMA
ATOMNAME HAM+1   33  OMA
ATOMNAME HAM+1   34  N B
ATOMNAME HAM+1   35  C1B
ATOMNAME HAM+1   36  C2B
ATOMNAME HAM+1   37  C3B
ATOMNAME HAM+1   38  C4B
ATOMNAME HAM+1   39  CMB
ATOMNAME HAM+1   40  N C
ATOMNAME HAM+1   41  C1C
ATOMNAME HAM+1   42  C2C
ATOMNAME HAM+1   43  C3C
ATOMNAME HAM+1   44  C4C
ATOMNAME HAM+1   45  CMC
ATOMNAME HAM+1   46  CAC
ATOMNAME HAM+1   47  CBC
ATOMNAME HAM+1   48  N D
ATOMNAME HAM+1   49  C1D
ATOMNAME HAM+1   50  C2D
ATOMNAME HAM+1   51  C3D
ATOMNAME HAM+1   52  C4D
ATOMNAME HAM+1   53  CMD
ATOMNAME HAM+1   54  HHA
ATOMNAME HAM+1   55  HHB
ATOMNAME HAM+1   56  HHC
ATOMNAME HAM+1   57  HHD
ATOMNAME HAM+1   58  HMA
ATOMNAME HAM+1   59 1HMB
ATOMNAME HAM+1   60 2HMB
ATOMNAME HAM+1   61 3HMB
ATOMNAME HAM+1   62 1HMC
ATOMNAME HAM+1   63 2HMC
ATOMNAME HAM+1   64 3HMC
ATOMNAME HAM+1   65  HAC
ATOMNAME HAM+1   66 1HBC
ATOMNAME HAM+1   67 2HBC
ATOMNAME HAM+1   68 3HBC
ATOMNAME HAM+1   69 1HMD
ATOMNAME HAM+1   70 2HMD
ATOMNAME HAM+1   71 3HMD
#Heme A tpl with a met and a his ligand
#11/27/06 Gail Schneider




#1.Basic Conformer Information: name, pka, em, rxn. 
#23456789A123456789B123456789C
PROTON   HAM01      0
PKA      HAM01      0.0
ELECTRON HAM01      0
EM       HAM01      0.0
RXN      HAM01      -0.5 #from hem.tpl -Yifan, used in the oxidase 2006 paper

PROTON   HAM+1      0
PKA      HAM+1      0.0
ELECTRON HAM+1      -1
#EM       HAM+1      -120. # Not correct. This value was taken from Brian Gibney's review: (2004) Chem Rev 104, 617-649
EM       HAM+1      -60. # ref. 1. Vanderkooi, G., and Stotz, E. (1966) J Biol Chem 241, 3316-3323.
                         # ref. 2. Vanderkooi, G., and Stotz, E. (1965)  J Biol Chem 240, 3418-3424.
RXN      HAM+1      -11.1 #from hem.tpl -Yifan, used in the oxidase 2006 paper

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HAM01 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HAM01 1HB  s         0    aCB
CONNECT  HAM01 2HB  s         0    aCB
CONNECT  HAM01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HAM01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HAM01 aHD1 s         0    aND1
CONNECT  HAM01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HAM01 aHE1 s         0    aCE1
CONNECT  HAM01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HAM01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HAM01 aHD2 s         0    aCD2

CONNECT  HAM01 bCB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  HAM01 1HB  s         0     CB
CONNECT  HAM01 2HB  s         0     CB
CONNECT  HAM01 bCG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  HAM01 1HG  s         0     CG
CONNECT  HAM01 2HG  s         0     CG
CONNECT  HAM01 bSD  sp3       0     CG  0     CE
CONNECT  HAM01 bCE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  HAM01 1HE  s         0     CE
CONNECT  HAM01 2HE  s         0     CE
CONNECT  HAM01 3HE  s         0     CE

CONNECT  HAM01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bNE2
CONNECT  HAM01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HAM01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HAM01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HAM01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HAM01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HAM01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HAM01  C2A sp2       0     C1A 0     C3A LIG   CAA
CONNECT  HAM01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HAM01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HAM01  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HAM01  OMA sp2       0     CMA
CONNECT  HAM01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HAM01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HAM01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HAM01  C3B sp2       0     C2B LIG   C11 0     C4B
CONNECT  HAM01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HAM01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HAM01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HAM01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HAM01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HAM01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HAM01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HAM01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HAM01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HAM01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HAM01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HAM01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HAM01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HAM01  C3D sp2       0     C2D 0     C4D LIG   CAD
CONNECT  HAM01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HAM01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HAM01  HHA s         0     CHA
CONNECT  HAM01  HHB s         0     CHB
CONNECT  HAM01  HHC s         0     CHC
CONNECT  HAM01  HHD s         0     CHD
CONNECT  HAM01  HMA s         0     CMA
CONNECT  HAM01 1HMB s         0     CMB
CONNECT  HAM01 2HMB s         0     CMB
CONNECT  HAM01 3HMB s         0     CMB
CONNECT  HAM01 1HMC s         0     CMC
CONNECT  HAM01 2HMC s         0     CMC
CONNECT  HAM01 3HMC s         0     CMC
CONNECT  HAM01  HAC s         0     CAC
CONNECT  HAM01 1HBC s         0     CBC
CONNECT  HAM01 2HBC s         0     CBC
CONNECT  HAM01 3HBC s         0     CBC
CONNECT  HAM01 1HMD s         0     CMD
CONNECT  HAM01 2HMD s         0     CMD
CONNECT  HAM01 3HMD s         0     CMD

CONNECT  HAM+1 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HAM+1 1HB  s         0    aCB
CONNECT  HAM+1 2HB  s         0    aCB
CONNECT  HAM+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HAM+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HAM+1 aHD1 s         0    aND1
CONNECT  HAM+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HAM+1 aHE1 s         0    aCE1
CONNECT  HAM+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HAM+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HAM+1 aHD2 s         0    aCD2

CONNECT  HAM+1 bCB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  HAM+1 1HB  s         0     CB
CONNECT  HAM+1 2HB  s         0     CB
CONNECT  HAM+1 bCG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  HAM+1 1HG  s         0     CG
CONNECT  HAM+1 2HG  s         0     CG
CONNECT  HAM+1 bSD  sp3       0     CG  0     CE
CONNECT  HAM+1 bCE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  HAM+1 1HE  s         0     CE
CONNECT  HAM+1 2HE  s         0     CE
CONNECT  HAM+1 3HE  s         0     CE

CONNECT  HAM+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bNE2
CONNECT  HAM+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HAM+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HAM+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HAM+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HAM+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HAM+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HAM+1  C2A sp2       0     C1A 0     C3A LIG   CAA
CONNECT  HAM+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HAM+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HAM+1  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HAM+1  OMA sp2       0     CMA
CONNECT  HAM+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HAM+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HAM+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HAM+1  C3B sp2       0     C2B LIG   C11 0     C4B
CONNECT  HAM+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HAM+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HAM+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HAM+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HAM+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HAM+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HAM+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HAM+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HAM+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HAM+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HAM+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HAM+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HAM+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HAM+1  C3D sp2       0     C2D 0     C4D LIG   CAD
CONNECT  HAM+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HAM+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HAM+1  HHA s         0     CHA
CONNECT  HAM+1  HHB s         0     CHB
CONNECT  HAM+1  HHC s         0     CHC
CONNECT  HAM+1  HHD s         0     CHD
CONNECT  HAM+1  HMA s         0     CMA
CONNECT  HAM+1 1HMB s         0     CMB
CONNECT  HAM+1 2HMB s         0     CMB
CONNECT  HAM+1 3HMB s         0     CMB
CONNECT  HAM+1 1HMC s         0     CMC
CONNECT  HAM+1 2HMC s         0     CMC
CONNECT  HAM+1 3HMC s         0     CMC
CONNECT  HAM+1  HAC s         0     CAC
CONNECT  HAM+1 1HBC s         0     CBC
CONNECT  HAM+1 2HBC s         0     CBC
CONNECT  HAM+1 3HBC s         0     CBC
CONNECT  HAM+1 1HMD s         0     CMD
CONNECT  HAM+1 2HMD s         0     CMD
CONNECT  HAM+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HAM   FE   1.45
RADIUS   HAM    CHA 1.80
RADIUS   HAM    CHB 1.80
RADIUS   HAM    CHC 1.80
RADIUS   HAM    CHD 1.80
RADIUS   HAM    N A 1.50
RADIUS   HAM    C1A 1.80
RADIUS   HAM    C2A 1.80
RADIUS   HAM    C3A 1.80
RADIUS   HAM    C4A 1.80
RADIUS   HAM    CMA 1.80
RADIUS   HAM    OMA 1.40
RADIUS   HAM    N B 1.50
RADIUS   HAM    C1B 1.80
RADIUS   HAM    C2B 1.80
RADIUS   HAM    C3B 1.80
RADIUS   HAM    C4B 1.80
RADIUS   HAM    CMB 1.80
RADIUS   HAM    N C 1.50
RADIUS   HAM    C1C 1.80
RADIUS   HAM    C2C 1.80
RADIUS   HAM    C3C 1.80
RADIUS   HAM    C4C 1.80
RADIUS   HAM    CMC 1.80
RADIUS   HAM    N D 1.50
RADIUS   HAM    C1D 1.80
RADIUS   HAM    C2D 1.80
RADIUS   HAM    C3D 1.80
RADIUS   HAM    C4D 1.80
RADIUS   HAM    CMD 1.80
RADIUS   HAM    CAC 1.70
RADIUS   HAM    CBC 1.70
RADIUS   HAM    HHA 1.00
RADIUS   HAM    HHB 1.00
RADIUS   HAM    HHC 1.00
RADIUS   HAM    HHD 1.00
RADIUS   HAM    HMA 1.00
RADIUS   HAM   1HMB 1.00
RADIUS   HAM   2HMB 1.00
RADIUS   HAM   3HMB 1.00
RADIUS   HAM   1HMC 1.00
RADIUS   HAM   2HMC 1.00
RADIUS   HAM   3HMC 1.00
RADIUS   HAM    HAC 1.00
RADIUS   HAM   1HBC 1.00
RADIUS   HAM   2HBC 1.00
RADIUS   HAM   3HBC 1.00
RADIUS   HAM   1HMD 1.00
RADIUS   HAM   2HMD 1.00
RADIUS   HAM   3HMD 1.00
RADIUS   HAM   aCB  2.00
RADIUS   HAM   1HB  0.00
RADIUS   HAM   2HB  0.00
RADIUS   HAM   aCG  1.70
RADIUS   HAM   aND1 1.50
RADIUS   HAM   aHD1 1.00
RADIUS   HAM   aCE1 1.70
RADIUS   HAM   aHE1 1.00
RADIUS   HAM   aNE2 1.50
RADIUS   HAM   aCD2 1.70
RADIUS   HAM   aHD2 1.00
RADIUS   HAM   bCB  2.00
RADIUS   HAM   1HB  0.00
RADIUS   HAM   2HB  0.00
RADIUS   HAM   bCG  2.00
RADIUS   HAM   1HG  0.00
RADIUS   HAM   2HG  0.00
RADIUS   HAM   bSD  1.85
RADIUS   HAM   bCE  2.00
RADIUS   HAM   1HE  0.00
RADIUS   HAM   2HE  0.00
RADIUS   HAM   3HE  0.00

CHARGE   HAM01 FE     2.00
CHARGE   HAM01  N A  -0.50
CHARGE   HAM01  N B  -0.50
CHARGE   HAM01  N C  -0.50
CHARGE   HAM01  N D  -0.50
CHARGE   HAM01  CMA   0.30
CHARGE   HAM01  OMA  -0.30
CHARGE   HAM01 aCB    0.125
CHARGE   HAM01 aCG    0.155
CHARGE   HAM01 aNE2  -0.560
CHARGE   HAM01 aCE1   0.155
CHARGE   HAM01 aHE1   0.125
CHARGE   HAM01 aND1  -0.400
CHARGE   HAM01 aHD1   0.400
CHARGE   HAM01 aCD2  -0.125
CHARGE   HAM01 aHD2   0.125
CHARGE   HAM01 bCG    0.060
CHARGE   HAM01 bSD   -0.120
CHARGE   HAM01 bCE    0.060

CHARGE   HAM+1 FE     3.00
CHARGE   HAM+1  N A  -0.50
CHARGE   HAM+1  N B  -0.50
CHARGE   HAM+1  N C  -0.50
CHARGE   HAM+1  N D  -0.50
CHARGE   HAM+1  CMA   0.30
CHARGE   HAM+1  OMA  -0.30
CHARGE   HAM+1 aCB    0.125
CHARGE   HAM+1 aCG    0.155
CHARGE   HAM+1 aNE2  -0.560
CHARGE   HAM+1 aCE1   0.155
CHARGE   HAM+1 aHE1   0.125
CHARGE   HAM+1 aND1  -0.400
CHARGE   HAM+1 aHD1   0.400
CHARGE   HAM+1 aCD2  -0.125
CHARGE   HAM+1 aHD2   0.125
CHARGE   HAM+1 bCG    0.060
CHARGE   HAM+1 bSD   -0.120
CHARGE   HAM+1 bCE    0.060
